4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile

C19H32F3NO2 — CID 23405490

IUPAC4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
SMILESCCOC(C)OC1(C(F)(F)F)CCC(C(C)(CC)CC(C)C#N)CC1
InChIInChI=1S/C19H32F3NO2/c1-6-17(5,12-14(3)13-23)16-8-10-18(11-9-16,19(20,21)22)25-15(4)24-7-2/h14-16H,6-12H2,1-5H3
InChIKeyUWPUKZNJSKLLFO-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.84
Rot. Bonds8

About 4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile

4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile (PubChem CID 23405490) has the molecular formula C19H32F3NO2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile.

Molecular Properties

Compound Name4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
PubChem CID23405490
Molecular FormulaC19H32F3NO2
Molecular Weight363.46 g/mol
Exact Mass363.24
IUPAC Name4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
SMILESCCOC(C)OC1(C(F)(F)F)CCC(C(C)(CC)CC(C)C#N)CC1
InChIInChI=1S/C19H32F3NO2/c1-6-17(5,12-14(3)13-23)16-8-10-18(11-9-16,19(20,21)22)25-15(4)24-7-2/h14-16H,6-12H2,1-5H3
InChIKeyUWPUKZNJSKLLFO-UHFFFAOYSA-N
XLogP5.84
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-Dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405404
2,4-Dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405406
2,4-Dimethyl-4-[3-[1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluoro-5-(1-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
CID 23405409
2,4-Dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405410
2-Methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405430
2-Methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405433
4-[2-(1-Ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405464
4-[2-(1-Methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405466
4-[3-[3-(1-Butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile
CID 23405474
4-[3-[5-(1-Ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
CID 23405476
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
CID 23405477
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405478

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile?
The IUPAC name of 4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile (CID 23405490) is 4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile.
What is the SMILES notation for 4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile?
The canonical SMILES for 4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile is CCOC(C)OC1(C(F)(F)F)CCC(C(C)(CC)CC(C)C#N)CC1.
What is the InChIKey of 4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile?
The InChIKey is UWPUKZNJSKLLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3NO2/c1-6-17(5,12-14(3)13-23)16-8-10-18(11-9-16,19(20,21)22)25-15(4)24-7-2/h14-16H,6-12H2,1-5H3.
What are the key properties of 4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile?
4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile has a molecular weight of 363.46 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile is sourced from PubChem (CID 23405490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).